. 2024 Feb 1;48(1):81–94. doi: 10.1007/s12639-023-01639-x

Table 2.

Best binding energy (kcal mol⁻¹) based on AutoDock vina scoring of the promising coumarin 6 into the active sites of ten key Leishmania protein targets

Leishmania target protein	Best binding energy (kcal mol⁻¹)	Current inhibitors for NMT
Leishmania target protein	Best binding energy (kcal mol⁻¹)	S-(2-oxo)pentadecylCoa^k	Myristoyl-CoA^l
Lp-NMT^a	− 10.1	− 8.9	− 9.2
Lp-TryS^b	− 6.9	–	–
Lp-TryR^c	− 7.3	–	–
Lp-TXNPx^d	− 6.8	–	–
Lp-PTR1^e	− 7.3	–	–
Lp-GAPDH^f	− 7.0	–	–
Lp-OPB^g	− 7.1	–	–
Lp-ARG^h	− 6.3	–	–
Lp-DHODHⁱ	− 6.9	–	–
Lp-APRT^j	− 8.6	–	–

^aLeishmania Panamensis N-myristoyltransferase

^bLeishmania Panamensis trypanothione synthetase

^cLeishmania Panamensis trypanothione reductase

^dLeishmania Panamensis tryparedoxin peroxidase

^eLeishmania Panamensis pteridine reductase 1

^fLeishmania Panamensis glyceraldehyde-3-phosphate dehydrogenase

^gLeishmania Panamensis oligopeptidase B

^hLeishmania Panamensis arginase

ⁱLeishmania Panamensis dihydroorotate dehydrogenase

^jLeishmania Panamensis adenine phosphoribosyltransferase

^kPotent non-hydrolysable inhibitor of NMT protein

^lEssential cofactor for NMT activity